Molecule card · MolClass #39427

4251386

4251386: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4251386Mitochondrial Fusion · compound_name
MolClass ID: 39427
InChIKey: DTNGOOWJNIGQRP-VMPITWQZSA-N
Canonical SMILES: COc1ccc(cc1)n4nnc3C(=O)N(CC=Cc2ccccc2)C=Nc34
Standard InChI: InChI=1S/C20H17N5O2/c1-27-17-11-9-16(10-12-17)25-19-18(22-23-25)20(26)24(14-21-19)13-5-8-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3/b8-5+
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)CC=Cc4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

24779317#38081
7970827#39395
14736107#40302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.097; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4251386